2,2-difluoro-2-(4-nitrophenyl)acetic acid

C8H5F2NO4 — CID 46739201

IUPAC2,2-difluoro-2-(4-nitrophenyl)acetic acid
SMILESO=C(O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5F2NO4/c9-8(10,7(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H,12,13)
InChIKeyRZESONLWCQFNHX-UHFFFAOYSA-N
MW217.13 g/mol
LogP1.77
Rot. Bonds3

About 2,2-difluoro-2-(4-nitrophenyl)acetic acid

2,2-difluoro-2-(4-nitrophenyl)acetic acid (PubChem CID 46739201) has the molecular formula C8H5F2NO4 and a molecular weight of 217.13 g/mol. Its IUPAC name is 2,2-difluoro-2-(4-nitrophenyl)acetic acid.

Molecular Properties

Compound Name2,2-difluoro-2-(4-nitrophenyl)acetic acid
PubChem CID46739201
Molecular FormulaC8H5F2NO4
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Name2,2-difluoro-2-(4-nitrophenyl)acetic acid
SMILESO=C(O)C(F)(F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H5F2NO4/c9-8(10,7(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H,12,13)
InChIKeyRZESONLWCQFNHX-UHFFFAOYSA-N
XLogP1.77
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(4-nitrophenyl)acetic acid?
The IUPAC name of 2,2-difluoro-2-(4-nitrophenyl)acetic acid (CID 46739201) is 2,2-difluoro-2-(4-nitrophenyl)acetic acid.
What is the SMILES notation for 2,2-difluoro-2-(4-nitrophenyl)acetic acid?
The canonical SMILES for 2,2-difluoro-2-(4-nitrophenyl)acetic acid is O=C(O)C(F)(F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-difluoro-2-(4-nitrophenyl)acetic acid?
The InChIKey is RZESONLWCQFNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO4/c9-8(10,7(12)13)5-1-3-6(4-2-5)11(14)15/h1-4H,(H,12,13).
What are the key properties of 2,2-difluoro-2-(4-nitrophenyl)acetic acid?
2,2-difluoro-2-(4-nitrophenyl)acetic acid has a molecular weight of 217.13 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(4-nitrophenyl)acetic acid is sourced from PubChem (CID 46739201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).